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BDBM653990

E3L032769
Internal ID: BDB032769
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032769/BDB032769.sdf
Basic Properties
Compound ID
E3L032769
Internal ID
BDB032769
Molecular formula
C27H24N4O5
Molecular weight
484.512000
Exact mass
484.174670
XLogP
3.5667
TPSA
117.7000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
ILSBWXBHGXMTMT-UHFFFAOYSA-N
SMILES
Cc1cc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cnc1-c1ccccc1
Aliases
BDBM653990 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(5-methyl-6-phenyl-3-pyridinyl)carbamate (source_name) BDBM653990 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM653990 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653990 Open - 10.7270/Q2ZW1R6F
PubChem CID164584217 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cnc1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032769/BDB032769.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032769/BDB032769.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032769/BDB032769.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032769/BDB032769.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032769/BDB032769.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653990 IC50 800 nM Moderate DOI: 10.7270/Q2ZW1R6F 1